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Human/computer interactive elucidation of reaction mechanisms: application to catalyzed hydrogenolysis of ethane

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Abstract

The computer program MECHEM is a tool for interactive elucidation of reaction mechanisms. Such programs confront severe combinatorial problems on complex multistep reactions, hence the practicality of these efforts is doubtful. We report the first evidence that MECHEM is successfully applicable to practical experimental problems, in this case, catalyzed hydrogenolysis of ethane.

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Authors and Affiliations

  1. Department of Computer Science and Center for Light Microscope Imaging and Biotechnology, Carnegie Mellon University, 15213, Pittsburgh, PA, USA

    Raúl E. Valdés-Pérez

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  1. Raúl E. Valdés-Pérez
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Valdés-Pérez, R.E. Human/computer interactive elucidation of reaction mechanisms: application to catalyzed hydrogenolysis of ethane. Catal Lett 28, 79–87 (1994). https://doi.org/10.1007/BF00812472

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  • DOI: https://doi.org/10.1007/BF00812472

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